Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Initial MPI parallel #368

Closed
wants to merge 28 commits into from
Closed

Initial MPI parallel #368

wants to merge 28 commits into from

Commits on Nov 6, 2023

  1. Commit 0: Added keywords for esp, ef, efg from prev. branch

    @etiennepalos
    etiennepalos committed Nov 6, 2023
    Configuration menu
    Copy the full SHA
    75d6917 View commit details
    Browse the repository at this point in the history

Commits on Dec 14, 2023

  1. modified molspec module for grid i/o - initial commit

    @etiennepalos
    etiennepalos committed Dec 14, 2023
    Configuration menu
    Copy the full SHA
    d672393 View commit details
    Browse the repository at this point in the history

Commits on Dec 16, 2023

  1. Modified molspec module: EXTERNAL GRID (X,Y,Z) i/o for esp, efield an… 

    …d efg, v2
    @etiennepalos
    etiennepalos committed Dec 16, 2023
    Configuration menu
    Copy the full SHA
    c676e4b View commit details
    Browse the repository at this point in the history

Commits on Jan 20, 2024

  1. created oeproperties module with esp - not called or tested

    @etiennepalos
    etiennepalos committed Jan 20, 2024
    Configuration menu
    Copy the full SHA
    f7791af View commit details
    Browse the repository at this point in the history

Commits on Feb 6, 2024

  1. esp_1pdm, electrostatic_potential, compute_esp implement, compute_esp… 

    … called in main | to do: finish print_esp
    @etiennepalos
    etiennepalos committed Feb 6, 2024
    Configuration menu
    Copy the full SHA
    48b31f3 View commit details
    Browse the repository at this point in the history

Commits on Feb 8, 2024

  1. ESP computes & prints to output; grid from a.u. to A; ESP value needs… 

    … test/debug
    @etiennepalos
    etiennepalos committed Feb 8, 2024
    Configuration menu
    Copy the full SHA
    d1b04ab View commit details
    Browse the repository at this point in the history

Commits on Feb 22, 2024

  1. ESP_GRID implemented, accurate, not optimized & paralelized

    @etiennepalos
    etiennepalos committed Feb 22, 2024
    Configuration menu
    Copy the full SHA
    af5b95d View commit details
    Browse the repository at this point in the history

Commits on Mar 18, 2024

  1. esp_nuclear, esp_electrostatic, and their sum is accurate and printed… 

    … by default to QUICK output. External file support in progress.
    @etiennepalos
    etiennepalos committed Mar 18, 2024
    Configuration menu
    Copy the full SHA
    69e0e22 View commit details
    Browse the repository at this point in the history

Commits on Apr 2, 2024

  1. Merge branch 'merzlab:master' into esp_implementation

    @etiennepalos
    etiennepalos committed Apr 2, 2024
    Configuration menu
    Copy the full SHA
    6a71709 View commit details
    Browse the repository at this point in the history

  2. sort of cleaned oeproperties, created molsurface module - incomplete

    @etiennepalos
    etiennepalos committed Apr 2, 2024
    Configuration menu
    Copy the full SHA
    2e3eb5b View commit details
    Browse the repository at this point in the history

  3. sort of cleaned oeproperties, created molsurface module - incomplete

    @etiennepalos
    etiennepalos committed Apr 2, 2024
    Configuration menu
    Copy the full SHA
    e28146c View commit details
    Browse the repository at this point in the history

Commits on Apr 9, 2024

  1. working on debugging - inaccurate for large grids?

    @etiennepalos
    etiennepalos committed Apr 9, 2024
    Configuration menu
    Copy the full SHA
    58fd69c View commit details
    Browse the repository at this point in the history

Commits on Apr 10, 2024

  1. fixed ESP_GRID ; tested 10,000+ point ESP against ref. software, accu… 

    …rate.
    @etiennepalos
    etiennepalos committed Apr 10, 2024
    Configuration menu
    Copy the full SHA
    a7ed183 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'merzlab:master' into esp_implementation

    @etiennepalos
    etiennepalos committed Apr 10, 2024
    Configuration menu
    Copy the full SHA
    d00b0ae View commit details
    Browse the repository at this point in the history

  3. Added changes for make-build

    @etiennepalos
    etiennepalos committed Apr 10, 2024
    Configuration menu
    Copy the full SHA
    d7e70d4 View commit details
    Browse the repository at this point in the history

  4. n/a

    @etiennepalos
    etiennepalos committed Apr 10, 2024
    Configuration menu
    Copy the full SHA
    dab36b3 View commit details
    Browse the repository at this point in the history

  5. Merge pull request merzlab#360 from etiennepalos/esp_implementation 

    Initial implementation  of ESP_GRID / serial version
    @etiennepalos
    etiennepalos committed Apr 10, 2024
    Configuration menu
    Copy the full SHA
    5534d5b View commit details
    Browse the repository at this point in the history

Commits on Apr 30, 2024

  1. Added INPUT options for ESP_GRID calculations. 

    ESP_GRID : DEFAULT, will print X, Y, Z, and ESP_TOTAL to file, all in atomic units.

ESP_GRID ESP_PRINT_TERMS : Requires ESP_GRID and ESP_PRINT_TERMS flags.
                           Prints ESP_NUC, ESP_ELEC, and ESP_TOTAL.

ESP_GRID EXTGRID_ANGSTROM : Same as ESP_GRID except X, Y, and Z are converted to Angstrom,
                            i.e. as provided in input file.
    @etiennepalos
    etiennepalos committed Apr 30, 2024
    Configuration menu
    Copy the full SHA
    af24394 View commit details
    Browse the repository at this point in the history

Commits on May 2, 2024

  1. Fixed output file name, now saves data to inputfilename.prop

    @etiennepalos
    etiennepalos committed May 2, 2024
    Configuration menu
    Copy the full SHA
    a3faa60 View commit details
    Browse the repository at this point in the history

  2. Some cleaning; ESP_GRID now efficient

    @etiennepalos
    etiennepalos committed May 2, 2024
    Configuration menu
    Copy the full SHA
    6ffda19 View commit details
    Browse the repository at this point in the history

Commits on May 3, 2024

  1. Merge pull request #1 from merzlab/esp_development 

    Merge merzlab/esp_development into my etiennepalos/MBX_QUICK
    @etiennepalos
    etiennepalos committed May 3, 2024
    Configuration menu
    Copy the full SHA
    106054b View commit details
    Browse the repository at this point in the history

  2. Merge pull request merzlab#367 from merzlab/master 

    Merge master into esp_development
    @etiennepalos
    etiennepalos committed May 3, 2024
    Configuration menu
    Copy the full SHA
    665fb8a View commit details
    Browse the repository at this point in the history

  3. Merge pull request #2 from merzlab/esp_development 

    Merge merzlab/esp_development into QUICK_MBX
    @etiennepalos
    etiennepalos committed May 3, 2024
    Configuration menu
    Copy the full SHA
    f1db509 View commit details
    Browse the repository at this point in the history

Commits on May 6, 2024

  1. commented out some lines to facilitate compilation of MPI version.

    @vtripath65
    vtripath65 committed May 6, 2024
    Configuration menu
    Copy the full SHA
    aa73022 View commit details
    Browse the repository at this point in the history

  2. MPI is disabled from oeproperties module

    @vtripath65
    vtripath65 committed May 6, 2024
    Configuration menu
    Copy the full SHA
    c6d8b0c View commit details
    Browse the repository at this point in the history

Commits on May 8, 2024

  1. Cleaned up oeproperties module 

    Removed allmod, implicit definitions and made the module
definition only.
    @vtripath65
    vtripath65 committed May 8, 2024
    Configuration menu
    Copy the full SHA
    4da41b7 View commit details
    Browse the repository at this point in the history

Commits on May 14, 2024

  1. Some basic MPI commands uncommented 

    I previously commented out MPI commands to enable testing of
ESP OEI's. Now uncommented part of those lines which does not
break the code.
    @vtripath65
    vtripath65 committed May 14, 2024
    Configuration menu
    Copy the full SHA
    bb2bed7 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #3 from vtripath65/esp_mpi_parallel 

    Initial merge for MPI of quick_oeproperties_module, V.T.
    @etiennepalos
    etiennepalos committed May 14, 2024
    Configuration menu
    Copy the full SHA
    8cdb04c View commit details
    Browse the repository at this point in the history